CID 506155

Chembl419930

Structural Information

Molecular Formula
C19H33N3O6S
SMILES
CC[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13-,14-,15+/m0/s1
InChIKey
RVRXGFXYFFQPPA-ZQDZILKHSA-N
Compound name
tert-butyl N-[(2S)-1-[(3aS,6S,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

431.209 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21628 202.5
[M+Na]+ 454.19822 206.1
[M-H]- 430.20172 204.0
[M+NH4]+ 449.24282 214.7
[M+K]+ 470.17216 205.9
[M+H-H2O]+ 414.20626 198.7
[M+HCOO]- 476.20720 209.1
[M+CH3COO]- 490.22285 228.8
[M+Na-2H]- 452.18367 197.5
[M]+ 431.20845 207.9
[M]- 431.20955 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.